2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid

C₂₄H₂₆N₄O₄ — CID 154931184

About 2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid

2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid (PubChem CID 154931184) has the molecular formula C₂₄H₂₆N₄O₄ and a molecular weight of 434.50 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid
• PubChem CID: 154931184
• Molecular Formula: C₂₄H₂₆N₄O₄
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.20
• IUPAC Name: 2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid
• SMILES: Cc1cc(COc2ccc(-c3ccn[nH]3)nc2)cc2c1CCN(C(=O)C(C)(C)C(=O)O)C2
• InChI: InChI=1S/C24H26N4O4/c1-15-10-16(14-32-18-4-5-20(25-12-18)21-6-8-26-27-21)11-17-13-28(9-7-19(15)17)22(29)24(2,3)23(30)31/h4-6,8,10-12H,7,9,13-14H2,1-3H3,(H,26,27)(H,30,31)
• InChIKey: ODEGPTMKUYHTTF-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid?

The IUPAC name of 2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid (CID 154931184) is 2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid.

What is the SMILES notation for 2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid?

The canonical SMILES for 2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid is Cc1cc(COc2ccc(-c3ccn[nH]3)nc2)cc2c1CCN(C(=O)C(C)(C)C(=O)O)C2.

What is the InChIKey of 2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid?

The InChIKey is ODEGPTMKUYHTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-15-10-16(14-32-18-4-5-20(25-12-18)21-6-8-26-27-21)11-17-13-28(9-7-19(15)17)22(29)24(2,3)23(30)31/h4-6,8,10-12H,7,9,13-14H2,1-3H3,(H,26,27)(H,30,31).

What are the key properties of 2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid?

2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid has a molecular weight of 434.50 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid is sourced from PubChem (CID 154931184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154931184 — identifiers, structure, computed properties (public domain)

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